2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-1-[3-(pyrrolidin-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 405201
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: n1c(CC(=O)N2CC(N3CCCC3)CCC2)c(oc1c1ccccc1)C
• Canonical SMILES: O=C(N1CCCC(C1)N1CCCC1)Cc1nc(oc1C)c1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-16-19(22-21(26-16)17-8-3-2-4-9-17)14-20(25)24-13-7-10-18(15-24)23-11-5-6-12-23/h2-4,8-9,18H,5-7,10-15H2,1H3
• InChIKey: FRLYFKMESPBXHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-1-[3-(pyrrolidin-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-1-[3-(pyrrolidin-1-yl)piperidin-1-yl]ethanone
• Synonyms: 1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-3-(1-pyrrolidinyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5461111
• LogD (pH = 7.4): 1.0076354
• Log P: 2.6934834
• Molar Refractivity: 112.3412 cm^3
• Polarizability: 39.88131 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.95
• LOG S: -4.3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 4